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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B2PLYP/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C2V 1A1
1 2 yes CS (bent) 1A'

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at B2PLYP/3-21G
 hartrees
Energy at 0K-189.364126
Energy at 298.15K 
HF Energy-189.225170
Nuclear repulsion energy87.691008
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B2PLYP/3-21G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A1 3102 3102 25.24 174.28 0.11 0.20
2 A1 2309 2309 543.72 18.72 0.34 0.51
3 A1 1752 1752 17.61 3.42 0.51 0.67
4 A1 1549 1549 6.41 20.84 0.54 0.71
5 A1 919 919 4.56 36.58 0.30 0.46
6 B1 1040 1040 24.66 0.25 0.75 0.86
7 B1 756 756 22.40 3.45 0.75 0.86
8 B1 232 232 0.82 4.98 0.75 0.86
9 B2 3166 3166 14.47 118.70 0.75 0.86
10 B2 1124 1124 0.95 0.06 0.75 0.86
11 B2 514 514 17.43 1.28 0.75 0.86
12 B2 85i 85i 16.71 0.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8188.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8188.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B2PLYP/3-21G
ABC
9.86127 0.13721 0.13533

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.881
C2 0.000 0.000 -0.563
C3 0.000 0.000 0.710
O4 0.000 0.000 1.916
H5 0.000 0.921 -2.464
H6 0.000 -0.921 -2.464

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31862.59143.79761.08991.0899
C21.31861.27282.47902.11282.1128
C32.59141.27281.20623.30523.3052
O43.79762.47901.20624.47634.4763
H51.08992.11283.30524.47631.8419
H61.08992.11283.30524.47631.8419

picture of Propadienal state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 180.000 C2 C1 H5 122.334
C2 C1 H6 122.334 C2 C3 O4 180.000
H5 C1 H6 115.333
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.322      
2 C 0.137      
3 C 0.175      
4 O -0.431      
5 H 0.221      
6 H 0.221      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -2.591 2.591
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.644 0.000 0.000
y 0.000 -22.495 0.000
z 0.000 0.000 -21.835
Traceless
 xyz
x -0.479 0.000 0.000
y 0.000 -0.255 0.000
z 0.000 0.000 0.734
Polar
3z2-r21.469
x2-y2-0.150
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.347 0.000 0.000
y 0.000 2.234 0.000
z 0.000 0.000 9.748


<r2> (average value of r2) Å2
<r2> 83.313
(<r2>)1/2 9.128

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B2PLYP/3-21G
 hartrees
Energy at 0K-189.364226
Energy at 298.15K 
HF Energy-189.224682
Nuclear repulsion energy87.757886
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B2PLYP/3-21G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3172 3172 14.35 119.11 0.71 0.83
2 A' 3105 3105 24.95 162.64 0.11 0.20
3 A' 2286 2286 546.29 20.32 0.35 0.52
4 A' 1751 1751 16.10 3.07 0.55 0.71
5 A' 1553 1553 5.58 20.97 0.56 0.72
6 A' 1124 1124 4.61 1.15 0.18 0.31
7 A' 927 927 3.92 34.72 0.28 0.44
8 A' 517 517 17.28 2.19 0.68 0.81
9 A' 111 111 17.53 1.98 0.74 0.85
10 A" 1044 1044 25.39 0.33 0.75 0.86
11 A" 754 754 20.39 3.78 0.75 0.86
12 A" 252 252 0.06 5.81 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8296.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8296.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B2PLYP/3-21G
ABC
8.21785 0.13868 0.13638

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.540 -1.790 0.000
C2 0.000 -0.585 0.000
C3 -0.191 0.678 0.000
O4 -0.457 1.853 0.000
H5 1.619 -1.949 0.000
H6 -0.064 -2.695 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32022.57393.77651.09041.0886
C21.32021.27762.48042.11702.1108
C32.57391.27761.20443.19033.3755
O43.77652.48041.20444.33164.5648
H51.09042.11703.19034.33161.8411
H61.08862.11083.37554.56481.8411

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 164.428 C2 C1 H5 122.570
C2 C1 H6 122.103 C2 C3 O4 175.852
H5 C1 H6 115.327
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.355      
2 C 0.113      
3 C 0.228      
4 O -0.425      
5 H 0.218      
6 H 0.222      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.039 -2.305 0.000 2.529
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.273 -0.673 -0.000
y -0.673 -22.145 0.002
z -0.000 0.002 -22.660
Traceless
 xyz
x 0.130 -0.673 -0.000
y -0.673 0.321 0.002
z -0.000 0.002 -0.451
Polar
3z2-r2-0.902
x2-y2-0.128
xy-0.673
xz-0.000
yz0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.819 -1.805 0.000
y -1.805 9.164 0.000
z 0.000 0.000 1.361


<r2> (average value of r2) Å2
<r2> 82.788
(<r2>)1/2 9.099